ChemSpider 2D Image | tert-Butyl (3S)-3-({(2S)-1-[(4-isopropylphenyl)amino]-3-methyl-1-oxobutan-2-yl}carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate | C29H39N3O4

tert-Butyl (3S)-3-({(2S)-1-[(4-isopropylphenyl)amino]-3-methyl-1-oxobutan-2-yl}carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate

  • Molecular FormulaC29H39N3O4
  • Average mass493.638 Da
  • Monoisotopic mass493.294067 Da
  • ChemSpider ID22881336

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S)-3-({(2S)-1-[(4-Isopropylphényl)amino]-3-méthyl-1-oxo-2-butanyl}carbamoyl)-3,4-dihydro-2(1H)-isoquinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-3-[[[(1S)-2-methyl-1-[[[4-(1-methylethyl)phenyl]amino]carbonyl]propyl]amino]carbonyl]-, 1,1-dimethylethyl ester, (3S)- [ACD/Index Name]
2-Methyl-2-propanyl (3S)-3-({(2S)-1-[(4-isopropylphenyl)amino]-3-methyl-1-oxo-2-butanyl}carbamoyl)-3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3S)-3-({(2S)-1-[(4-isopropylphenyl)amino]-3-methyl-1-oxo-2-butanyl}carbamoyl)-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
tert-Butyl (3S)-3-({(2S)-1-[(4-isopropylphenyl)amino]-3-methyl-1-oxobutan-2-yl}carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
1014085-29-0 [RN]
tert-butyl (3S)-3-[[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
tert-butyl (3S)-3-{[(2S)-3-methyl-1-oxo-1-{[4-(propan-2-yl)phenyl]amino}butan-2-yl]carbamoyl}-3,4-dihydroisoquinoline-2(1H)-carboxylate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 693.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.6±3.0 kJ/mol
    Flash Point: 373.1±31.5 °C
    Index of Refraction: 1.568
    Molar Refractivity: 141.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5414.13
    ACD/KOC (pH 5.5): 16370.04
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5414.23
    ACD/KOC (pH 7.4): 16370.33
    Polar Surface Area: 88 Å2
    Polarizability: 56.1±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 432.4±3.0 cm3

    Click to predict properties on the Chemicalize site


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